Search found 7 matches

by Kevin_Gasperich
Sat Apr 16, 2016 6:34 pm
Forum: The CASINO program
Topic: Tmoves in large systems
Replies: 7
Views: 16170

Re: Tmoves in large systems

Hi Andrea,

I took a look at CASINO's T-move implementation some time ago, and I believe that it is SVDMC version 1 from the 2010 JCP paper. The relevant code is near the end of subroutine move_config in dmc.f90.

Kevin
by Kevin_Gasperich
Wed Jan 13, 2016 7:13 pm
Forum: The CASINO program
Topic: QMC on large systems
Replies: 8
Views: 16880

Re: QMC on large systems

Hi Neil, * Note that if you are submitting multiple identical DMC jobs with a view to averaging them to reduce error bars, note that you must set random_seed to "timer". (Or manually give each calculation a different seed.) A minor note regarding random seeds: If one wishes to start severa...
by Kevin_Gasperich
Wed May 06, 2015 11:39 am
Forum: The CASINO program
Topic: molden2qmc
Replies: 45
Views: 343680

Re: molden2qmc

Katharina, I think your problem occurs in the integration. Let's just consider the first row of the transformation matrix for now. This is the m=0 spherical [1/2(-x^2-y^2+2*z^2)]. The integral for the first element should be N^2 Int[x^2*1/2*(-x^2-y^2+2*z^2)*Exp[-2*a(x^2+y^2+z^2)] dx dy dz]. We can c...
by Kevin_Gasperich
Mon May 04, 2015 6:14 pm
Forum: The CASINO program
Topic: molden2qmc
Replies: 45
Views: 343680

Re: molden2qmc

Hi Katharina, Since a transformation/projection between bases is a representation of the overlap between basis functions, my thought process was to find the normalized functions in each basis and then to calculate the overlap between pairs of basis functions. To simplify things, I normalize the same...
by Kevin_Gasperich
Mon May 04, 2015 11:56 am
Forum: The CASINO program
Topic: molden2qmc
Replies: 45
Views: 343680

Re: molden2qmc

...transformation of f-orbitals from cartesian to spherical still unclear... Vladimir, It is possible that the Cartesian LCAO-MO coefficients you import have already been scaled by some factor that makes your transformation incorrect. From your github: xxx, yyy, zzz, xyy, xxy, xxz, xzz, yzz, yyz, x...
by Kevin_Gasperich
Mon May 04, 2015 10:56 am
Forum: The CASINO program
Topic: molden2qmc
Replies: 45
Views: 343680

Re: molden2qmc

...ORCA has a bit different general contraction scheme then CFOUR...I can not find yet basis with f and g orbitals, identical in both programs... Vladimir, It should be possible to use an explicitly-defined basis in either program. from an ORCA reference website : If you want to specify the basis s...
by Kevin_Gasperich
Wed Apr 29, 2015 2:54 pm
Forum: The CASINO program
Topic: molden2qmc
Replies: 45
Views: 343680

Re: molden2qmc

Hello Vladimir, I recently spent some time working on the Cartesian->spherical transformation to produce gwfn files from GAMESS output. The d-shell transformation is still not completely clear to me, but the one that is used in the gamess2qmc perl script seems to be correct, so that is what is used ...